REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i20_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 Y N 1.317 121.637 120.300 0.034 0.000 2.665 2 Y HA 1.074 5.624 4.550 -0.000 0.000 0.336 2 Y C -0.878 175.054 175.900 0.054 0.000 1.085 2 Y CA -0.828 57.300 58.100 0.046 0.000 1.096 2 Y CB 1.034 39.525 38.460 0.051 0.000 1.301 2 Y HN 0.902 nan 8.280 nan 0.000 0.493 3 A N 0.633 123.663 122.820 0.350 0.000 2.594 3 A HA 0.790 5.110 4.320 -0.000 0.000 0.291 3 A C -1.339 176.457 177.584 0.353 0.000 1.105 3 A CA -0.315 51.891 52.037 0.281 0.000 0.694 3 A CB 1.393 20.479 19.000 0.142 0.000 1.291 3 A HN 1.597 nan 8.150 nan 0.000 0.410 4 V N -1.013 119.093 119.914 0.321 0.000 2.815 4 V HA 1.023 5.143 4.120 -0.000 0.000 0.314 4 V C -0.719 175.608 176.094 0.389 0.000 1.064 4 V CA -0.860 61.623 62.300 0.304 0.000 0.952 4 V CB 1.139 33.072 31.823 0.185 0.000 1.020 4 V HN 1.781 nan 8.190 nan 0.000 0.439 5 F N 0.105 120.088 119.950 0.056 0.000 2.665 5 F HA 0.753 5.280 4.527 -0.000 0.000 0.308 5 F C -0.905 174.896 175.800 0.002 0.000 1.112 5 F CA -1.235 56.770 58.000 0.007 0.000 0.972 5 F CB 1.626 40.569 39.000 -0.095 0.000 1.295 5 F HN 0.722 nan 8.300 nan 0.000 0.440 6 Q N 1.468 121.252 119.800 -0.026 0.000 2.288 6 Q HA 0.557 4.897 4.340 -0.000 0.000 0.254 6 Q C 0.139 176.023 176.000 -0.193 0.000 0.932 6 Q CA 0.831 56.564 55.803 -0.116 0.000 0.902 6 Q CB 1.598 30.362 28.738 0.043 0.000 1.203 6 Q HN 0.938 nan 8.270 nan 0.000 0.415 7 S N 1.312 116.877 115.700 -0.225 0.000 3.050 7 S HA 0.190 4.660 4.470 -0.000 0.000 0.261 7 S C 1.256 175.858 174.600 0.002 0.000 1.057 7 S CA 0.451 58.568 58.200 -0.139 0.000 1.012 7 S CB -0.339 62.625 63.200 -0.393 0.000 0.919 7 S HN 0.713 nan 8.310 nan 0.000 0.429 8 G N 0.200 109.006 108.800 0.011 0.000 2.603 8 G HA2 0.426 4.386 3.960 -0.000 0.000 0.214 8 G HA3 0.426 4.386 3.960 -0.000 0.000 0.214 8 G C 1.123 176.034 174.900 0.019 0.000 1.140 8 G CA 0.440 45.564 45.100 0.039 0.000 0.800 8 G HN 1.619 nan 8.290 nan 0.000 0.533 9 G N -0.927 107.868 108.800 -0.009 0.000 2.135 9 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.183 9 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.183 9 G C -0.093 174.775 174.900 -0.052 0.000 1.004 9 G CA 0.202 45.295 45.100 -0.010 0.000 0.677 9 G HN 0.695 nan 8.290 nan 0.000 0.512 10 K N -0.500 119.836 120.400 -0.108 0.000 2.556 10 K HA 0.682 5.002 4.320 -0.000 0.000 0.274 10 K C -0.114 176.274 176.600 -0.353 0.000 0.966 10 K CA -0.759 55.404 56.287 -0.206 0.000 0.865 10 K CB 1.354 33.715 32.500 -0.232 0.000 1.444 10 K HN 0.255 nan 8.250 nan 0.000 0.433 11 Q N 0.567 120.121 119.800 -0.411 0.000 2.194 11 Q HA 0.571 4.911 4.340 -0.000 0.000 0.245 11 Q C -0.943 174.593 176.000 -0.774 0.000 0.993 11 Q CA -0.962 54.577 55.803 -0.439 0.000 0.930 11 Q CB 1.326 29.945 28.738 -0.198 0.000 1.238 11 Q HN 0.520 nan 8.270 nan 0.000 0.486 12 H N -0.841 118.037 119.070 -0.320 0.000 2.954 12 H HA 0.347 4.903 4.556 -0.000 0.000 0.361 12 H C -1.351 173.947 175.328 -0.051 0.000 1.122 12 H CA -0.763 55.162 56.048 -0.205 0.000 1.217 12 H CB 1.444 31.042 29.762 -0.272 0.000 1.776 12 H HN 0.342 nan 8.280 nan 0.000 0.533 13 R N 2.014 122.562 120.500 0.080 0.000 2.349 13 R HA 0.693 5.033 4.340 -0.000 0.000 0.299 13 R C -1.270 175.113 176.300 0.138 0.000 1.027 13 R CA -0.616 55.530 56.100 0.077 0.000 0.958 13 R CB 0.841 31.067 30.300 -0.124 0.000 1.047 13 R HN 0.438 nan 8.270 nan 0.000 0.468 14 V N 2.186 122.225 119.914 0.209 0.000 3.120 14 V HA 0.447 4.567 4.120 -0.000 0.000 0.303 14 V C -1.356 174.853 176.094 0.192 0.000 1.238 14 V CA -0.486 61.930 62.300 0.194 0.000 1.008 14 V CB 3.018 34.991 31.823 0.250 0.000 1.064 14 V HN 0.924 nan 8.190 nan 0.000 0.434 15 S N 2.002 117.784 115.700 0.137 0.000 2.548 15 S HA 0.461 4.931 4.470 -0.000 0.000 0.286 15 S C -0.962 173.682 174.600 0.072 0.000 1.098 15 S CA -0.799 57.472 58.200 0.119 0.000 0.930 15 S CB 1.747 65.018 63.200 0.119 0.000 1.070 15 S HN 0.948 nan 8.310 nan 0.000 0.480 16 E N 0.585 120.815 120.200 0.050 0.000 2.465 16 E HA 0.381 4.731 4.350 -0.000 0.000 0.260 16 E C 1.049 177.669 176.600 0.033 0.000 0.980 16 E CA 0.350 56.768 56.400 0.031 0.000 0.927 16 E CB -0.097 29.612 29.700 0.016 0.000 0.934 16 E HN 0.919 nan 8.360 nan 0.000 0.459 17 G N 2.751 111.569 108.800 0.030 0.000 2.313 17 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.215 17 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.215 17 G C 0.200 175.120 174.900 0.034 0.000 1.023 17 G CA 0.164 45.281 45.100 0.029 0.000 0.626 17 G HN 0.790 nan 8.290 nan 0.000 0.503 18 Q N 1.765 121.590 119.800 0.042 0.000 2.332 18 Q HA 0.526 4.866 4.340 -0.000 0.000 0.263 18 Q C -0.506 175.521 176.000 0.045 0.000 0.979 18 Q CA 0.582 56.411 55.803 0.044 0.000 0.885 18 Q CB 0.468 29.239 28.738 0.054 0.000 1.218 18 Q HN 0.256 nan 8.270 nan 0.000 0.405 19 T N 3.695 118.272 114.554 0.038 0.000 2.829 19 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 19 T C -0.511 174.208 174.700 0.032 0.000 0.990 19 T CA -0.614 61.509 62.100 0.039 0.000 1.028 19 T CB 1.292 70.182 68.868 0.036 0.000 0.951 19 T HN 0.567 nan 8.240 nan 0.000 0.460 20 V N 1.165 121.097 119.914 0.030 0.000 3.040 20 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 20 V C -0.608 175.483 176.094 -0.005 0.000 1.115 20 V CA -1.527 60.772 62.300 -0.002 0.000 0.998 20 V CB 2.034 33.817 31.823 -0.066 0.000 1.042 20 V HN 0.812 nan 8.190 nan 0.000 0.433 21 R N 2.521 123.009 120.500 -0.020 0.000 2.215 21 R HA 0.714 5.054 4.340 -0.000 0.000 0.337 21 R C -1.256 175.065 176.300 0.035 0.000 1.010 21 R CA -0.470 55.631 56.100 0.001 0.000 0.871 21 R CB 0.653 30.906 30.300 -0.079 0.000 1.134 21 R HN 0.864 nan 8.270 nan 0.000 0.477 22 L N 2.837 124.098 121.223 0.062 0.000 2.334 22 L HA 0.397 4.737 4.340 -0.000 0.000 0.273 22 L C 0.361 177.310 176.870 0.131 0.000 1.013 22 L CA -1.130 53.752 54.840 0.070 0.000 0.816 22 L CB 1.771 43.850 42.059 0.032 0.000 1.278 22 L HN 0.450 nan 8.230 nan 0.000 0.431 23 E N 2.165 122.443 120.200 0.129 0.000 2.534 23 E HA -0.095 4.255 4.350 -0.000 0.000 0.264 23 E C -0.119 176.556 176.600 0.124 0.000 0.981 23 E CA 0.283 56.768 56.400 0.141 0.000 0.948 23 E CB 0.469 30.236 29.700 0.112 0.000 0.934 23 E HN 0.341 nan 8.360 nan 0.000 0.459 24 K N 2.854 123.336 120.400 0.136 0.000 2.477 24 K HA -0.129 4.191 4.320 -0.000 0.000 0.275 24 K C -0.539 176.076 176.600 0.024 0.000 1.054 24 K CA -0.035 56.287 56.287 0.059 0.000 1.135 24 K CB 0.164 32.698 32.500 0.056 0.000 0.854 24 K HN 0.153 nan 8.250 nan 0.000 0.484 25 L N 4.240 125.451 121.223 -0.019 0.000 2.343 25 L HA 0.130 4.470 4.340 -0.000 0.000 0.275 25 L C 1.065 177.986 176.870 0.085 0.000 1.056 25 L CA 0.262 55.124 54.840 0.037 0.000 0.804 25 L CB 1.451 43.544 42.059 0.057 0.000 1.203 25 L HN 0.674 nan 8.230 nan 0.000 0.440 26 D N 1.222 121.666 120.400 0.072 0.000 2.349 26 D HA 0.049 4.689 4.640 -0.000 0.000 0.224 26 D C 0.573 176.915 176.300 0.070 0.000 1.029 26 D CA 0.307 54.342 54.000 0.059 0.000 0.879 26 D CB 0.319 41.121 40.800 0.004 0.000 0.906 26 D HN 0.181 nan 8.370 nan 0.000 0.528 27 I N 1.921 122.550 120.570 0.099 0.000 2.683 27 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 27 I C 1.412 177.591 176.117 0.104 0.000 1.175 27 I CA -0.589 60.756 61.300 0.075 0.000 1.429 27 I CB -0.483 37.553 38.000 0.059 0.000 1.371 27 I HN -0.168 nan 8.210 nan 0.000 0.569 28 A N 5.524 128.347 122.820 0.005 0.000 2.407 28 A HA 0.106 4.426 4.320 -0.000 0.000 0.257 28 A C 1.376 178.944 177.584 -0.027 0.000 1.131 28 A CA 0.297 52.294 52.037 -0.066 0.000 0.803 28 A CB -0.271 18.692 19.000 -0.062 0.000 1.083 28 A HN 0.813 nan 8.150 nan 0.000 0.512 29 T N -0.398 114.103 114.554 -0.088 0.000 3.163 29 T HA 0.273 4.623 4.350 -0.000 0.000 0.260 29 T C 1.057 175.785 174.700 0.046 0.000 1.156 29 T CA 1.240 63.320 62.100 -0.033 0.000 1.072 29 T CB -0.016 68.811 68.868 -0.069 0.000 0.937 29 T HN 1.239 nan 8.240 nan 0.000 0.528 30 G N 0.077 108.896 108.800 0.031 0.000 4.189 30 G HA2 0.160 4.120 3.960 -0.000 0.000 0.220 30 G HA3 0.160 4.120 3.960 -0.000 0.000 0.220 30 G C 0.091 174.999 174.900 0.015 0.000 1.071 30 G CA -0.446 44.672 45.100 0.031 0.000 0.854 30 G HN 0.320 nan 8.290 nan 0.000 0.426 31 E N 0.516 120.721 120.200 0.008 0.000 3.976 31 E HA 0.371 4.721 4.350 -0.000 0.000 0.377 31 E C -0.344 176.245 176.600 -0.017 0.000 1.526 31 E CA 0.434 56.828 56.400 -0.010 0.000 2.100 31 E CB 0.287 29.977 29.700 -0.017 0.000 1.275 31 E HN 0.081 nan 8.360 nan 0.000 0.764 32 T N 0.805 115.333 114.554 -0.043 0.000 2.879 32 T HA 0.369 4.719 4.350 -0.000 0.000 0.290 32 T C -0.533 174.092 174.700 -0.125 0.000 0.993 32 T CA -0.747 61.312 62.100 -0.070 0.000 0.975 32 T CB 1.273 70.103 68.868 -0.065 0.000 0.981 32 T HN 0.355 nan 8.240 nan 0.000 0.439 33 V N 0.804 120.601 119.914 -0.195 0.000 2.713 33 V HA 0.760 4.880 4.120 -0.000 0.000 0.307 33 V C -0.427 175.368 176.094 -0.499 0.000 1.052 33 V CA -0.746 61.337 62.300 -0.362 0.000 0.967 33 V CB 1.837 33.358 31.823 -0.504 0.000 1.019 33 V HN 0.924 nan 8.190 nan 0.000 0.459 34 E N 2.818 122.698 120.200 -0.533 0.000 2.185 34 E HA 0.484 4.834 4.350 -0.000 0.000 0.261 34 E C -1.793 174.511 176.600 -0.494 0.000 0.879 34 E CA -0.651 55.497 56.400 -0.420 0.000 0.756 34 E CB 1.412 30.982 29.700 -0.217 0.000 1.152 34 E HN 0.720 nan 8.360 nan 0.000 0.416 35 F N 2.771 122.639 119.950 -0.135 0.000 2.334 35 F HA 0.307 4.834 4.527 -0.000 0.000 0.365 35 F C 0.985 176.711 175.800 -0.124 0.000 1.124 35 F CA -0.433 57.494 58.000 -0.122 0.000 1.166 35 F CB 1.201 40.059 39.000 -0.235 0.000 1.355 35 F HN 0.586 nan 8.300 nan 0.000 0.532 36 A N 2.028 124.860 122.820 0.020 0.000 2.238 36 A HA 0.091 4.411 4.320 -0.000 0.000 0.208 36 A C 0.556 178.084 177.584 -0.093 0.000 1.177 36 A CA 0.246 52.259 52.037 -0.041 0.000 0.804 36 A CB -0.577 18.390 19.000 -0.056 0.000 0.823 36 A HN 0.536 nan 8.150 nan 0.000 0.482 37 E N 0.171 120.288 120.200 -0.139 0.000 3.303 37 E HA 0.390 4.740 4.350 -0.000 0.000 0.215 37 E C -0.283 176.240 176.600 -0.129 0.000 1.181 37 E CA -0.770 55.395 56.400 -0.392 0.000 0.998 37 E CB -0.721 28.321 29.700 -1.097 0.000 1.312 37 E HN 0.267 nan 8.360 nan 0.000 0.412 38 V N 0.566 120.513 119.914 0.055 0.000 2.881 38 V HA 0.364 4.484 4.120 -0.000 0.000 0.303 38 V C 0.397 176.649 176.094 0.263 0.000 1.070 38 V CA -0.508 61.898 62.300 0.177 0.000 1.074 38 V CB 0.704 32.606 31.823 0.132 0.000 1.012 38 V HN 0.616 nan 8.190 nan 0.000 0.482 39 L N 2.747 124.140 121.223 0.282 0.000 3.066 39 L HA 0.673 5.013 4.340 -0.000 0.000 0.265 39 L C 0.072 177.049 176.870 0.177 0.000 1.232 39 L CA -0.007 54.995 54.840 0.269 0.000 1.031 39 L CB -0.099 42.119 42.059 0.264 0.000 1.379 39 L HN 0.815 nan 8.230 nan 0.000 0.563 40 M N 1.177 120.878 119.600 0.168 0.000 2.860 40 M HA 0.487 4.967 4.480 -0.000 0.000 0.270 40 M C -2.492 173.872 176.300 0.106 0.000 0.988 40 M CA -0.266 55.114 55.300 0.134 0.000 0.807 40 M CB 2.259 34.959 32.600 0.167 0.000 1.708 40 M HN 0.097 nan 8.290 nan 0.000 0.558 41 I N 2.451 123.034 120.570 0.023 0.000 2.680 41 I HA 0.773 4.943 4.170 -0.000 0.000 0.291 41 I C -1.049 174.958 176.117 -0.184 0.000 1.244 41 I CA -0.721 60.535 61.300 -0.072 0.000 1.042 41 I CB 2.150 40.131 38.000 -0.031 0.000 1.277 41 I HN 0.800 nan 8.210 nan 0.000 0.423 42 A N 4.690 127.266 122.820 -0.407 0.000 2.435 42 A HA 0.832 5.152 4.320 -0.000 0.000 0.304 42 A C -1.167 176.213 177.584 -0.340 0.000 1.064 42 A CA -0.399 51.351 52.037 -0.478 0.000 0.727 42 A CB 2.084 20.455 19.000 -1.049 0.000 1.284 42 A HN 0.901 nan 8.150 nan 0.000 0.415 43 N N 0.094 118.681 118.700 -0.189 0.000 2.515 43 N HA 0.351 5.091 4.740 -0.000 0.000 0.149 43 N C 1.283 176.757 175.510 -0.059 0.000 1.820 43 N CA -0.073 52.909 53.050 -0.112 0.000 1.261 43 N CB 0.385 38.827 38.487 -0.076 0.000 1.662 43 N HN 0.618 nan 8.380 nan 0.000 0.346 44 G N -0.500 108.279 108.800 -0.034 0.000 2.539 44 G HA2 0.082 4.042 3.960 -0.000 0.000 0.215 44 G HA3 0.082 4.042 3.960 -0.000 0.000 0.215 44 G C -0.108 174.783 174.900 -0.015 0.000 1.141 44 G CA 0.730 45.822 45.100 -0.015 0.000 0.806 44 G HN 0.243 nan 8.290 nan 0.000 0.533 45 E N 0.417 120.602 120.200 -0.026 0.000 2.265 45 E HA 0.238 4.588 4.350 -0.000 0.000 0.262 45 E C -0.805 175.775 176.600 -0.034 0.000 0.889 45 E CA -0.460 55.928 56.400 -0.021 0.000 0.789 45 E CB 2.266 31.959 29.700 -0.013 0.000 1.221 45 E HN 0.402 nan 8.360 nan 0.000 0.414 46 E N 1.639 121.820 120.200 -0.032 0.000 2.303 46 E HA 0.507 4.857 4.350 -0.000 0.000 0.254 46 E C -0.966 175.623 176.600 -0.018 0.000 0.979 46 E CA -0.911 55.461 56.400 -0.046 0.000 0.843 46 E CB 1.520 31.182 29.700 -0.063 0.000 1.245 46 E HN 0.086 nan 8.360 nan 0.000 0.413 47 V N 2.367 122.273 119.914 -0.013 0.000 2.380 47 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 47 V C -1.017 175.096 176.094 0.031 0.000 1.011 47 V CA -0.980 61.325 62.300 0.010 0.000 0.826 47 V CB 0.695 32.525 31.823 0.011 0.000 1.040 47 V HN 0.552 nan 8.190 nan 0.000 0.441 48 K N 4.577 124.997 120.400 0.034 0.000 2.339 48 K HA 0.417 4.737 4.320 -0.000 0.000 0.286 48 K C 0.126 176.749 176.600 0.038 0.000 1.050 48 K CA -0.415 55.898 56.287 0.043 0.000 0.956 48 K CB 0.079 32.601 32.500 0.036 0.000 0.990 48 K HN 0.697 nan 8.250 nan 0.000 0.475 49 I N 0.390 120.989 120.570 0.048 0.000 2.948 49 I HA -0.034 4.136 4.170 -0.000 0.000 0.284 49 I C 1.129 177.251 176.117 0.007 0.000 1.181 49 I CA 0.172 61.495 61.300 0.039 0.000 1.372 49 I CB -0.439 37.581 38.000 0.034 0.000 1.443 49 I HN 0.769 nan 8.210 nan 0.000 0.554 50 G N 6.155 114.962 108.800 0.012 0.000 2.574 50 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.220 50 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.220 50 G C 0.834 175.723 174.900 -0.018 0.000 1.173 50 G CA 1.461 46.561 45.100 0.000 0.000 0.772 50 G HN 0.749 nan 8.290 nan 0.000 0.585 51 V N -2.485 117.414 119.914 -0.026 0.000 3.602 51 V HA 0.626 4.746 4.120 -0.000 0.000 0.285 51 V C -2.476 173.541 176.094 -0.128 0.000 1.187 51 V CA -2.324 59.937 62.300 -0.066 0.000 0.940 51 V CB 0.858 32.652 31.823 -0.049 0.000 1.250 51 V HN 0.065 nan 8.190 nan 0.000 0.455 52 P HA 0.456 nan 4.420 nan 0.000 0.276 52 P C -1.278 175.779 177.300 -0.405 0.000 1.244 52 P CA 0.017 62.806 63.100 -0.519 0.000 0.801 52 P CB -0.031 31.049 31.700 -1.034 0.000 1.006 53 F N -2.767 117.210 119.950 0.044 0.000 2.089 53 F HA -0.171 4.356 4.527 -0.000 0.000 0.456 53 F C 0.139 175.963 175.800 0.040 0.000 1.218 53 F CA -0.751 57.279 58.000 0.050 0.000 1.470 53 F CB -2.121 36.910 39.000 0.051 0.000 2.344 53 F HN 0.175 nan 8.300 nan 0.000 0.727 54 V N 4.906 124.962 119.914 0.237 0.000 2.406 54 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 54 V C 1.154 177.311 176.094 0.105 0.000 1.043 54 V CA 0.078 62.458 62.300 0.132 0.000 0.915 54 V CB 1.191 33.072 31.823 0.097 0.000 0.988 54 V HN 0.971 nan 8.190 nan 0.000 0.466 55 D N 5.588 126.038 120.400 0.084 0.000 1.880 55 D HA -0.328 4.312 4.640 -0.000 0.000 0.613 55 D C 1.132 177.463 176.300 0.052 0.000 0.646 55 D CA 2.362 56.398 54.000 0.061 0.000 1.702 55 D CB -1.091 39.734 40.800 0.041 0.000 0.194 55 D HN 1.115 nan 8.370 nan 0.000 0.255 56 G N 0.674 109.496 108.800 0.037 0.000 4.044 56 G HA2 0.500 4.460 3.960 -0.000 0.000 0.297 56 G HA3 0.500 4.460 3.960 -0.000 0.000 0.297 56 G C 0.492 175.404 174.900 0.019 0.000 1.101 56 G CA 0.184 45.297 45.100 0.023 0.000 0.884 56 G HN 0.629 nan 8.290 nan 0.000 0.538 57 G N -0.174 108.646 108.800 0.034 0.000 2.365 57 G HA2 0.461 4.421 3.960 -0.000 0.000 0.249 57 G HA3 0.461 4.421 3.960 -0.000 0.000 0.249 57 G C -0.810 174.098 174.900 0.014 0.000 1.288 57 G CA -0.053 45.066 45.100 0.033 0.000 0.887 57 G HN 0.868 nan 8.290 nan 0.000 0.524 58 V N 4.016 123.931 119.914 0.002 0.000 2.882 58 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 58 V C -1.132 174.943 176.094 -0.031 0.000 1.273 58 V CA -0.930 61.361 62.300 -0.016 0.000 0.949 58 V CB 1.735 33.542 31.823 -0.027 0.000 1.071 58 V HN 0.672 nan 8.190 nan 0.000 0.432 59 I N 6.381 126.924 120.570 -0.044 0.000 2.355 59 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 59 I C -0.102 175.962 176.117 -0.089 0.000 0.999 59 I CA -0.669 60.582 61.300 -0.082 0.000 1.163 59 I CB 1.757 39.632 38.000 -0.208 0.000 1.316 59 I HN 0.536 nan 8.210 nan 0.000 0.454 60 K N 5.559 125.907 120.400 -0.086 0.000 2.183 60 K HA 0.807 5.127 4.320 -0.000 0.000 0.274 60 K C -0.613 175.941 176.600 -0.076 0.000 1.009 60 K CA -0.448 55.776 56.287 -0.106 0.000 0.888 60 K CB 2.119 34.570 32.500 -0.081 0.000 1.078 60 K HN 0.674 nan 8.250 nan 0.000 0.459 61 A N 2.404 125.169 122.820 -0.092 0.000 2.515 61 A HA 0.363 4.683 4.320 -0.000 0.000 0.298 61 A C -1.415 176.148 177.584 -0.036 0.000 1.059 61 A CA -0.910 51.112 52.037 -0.024 0.000 0.698 61 A CB 1.217 20.258 19.000 0.068 0.000 1.289 61 A HN 0.834 nan 8.150 nan 0.000 0.404 62 E N 0.914 121.114 120.200 -0.001 0.000 2.166 62 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 62 E C -0.108 176.516 176.600 0.039 0.000 0.941 62 E CA -0.831 55.572 56.400 0.005 0.000 0.784 62 E CB 1.741 31.445 29.700 0.007 0.000 1.115 62 E HN 1.140 nan 8.360 nan 0.000 0.399 63 V N 2.258 122.202 119.914 0.050 0.000 2.843 63 V HA 0.309 4.429 4.120 -0.000 0.000 0.305 63 V C -0.324 175.830 176.094 0.099 0.000 1.065 63 V CA -0.140 62.212 62.300 0.088 0.000 1.116 63 V CB 1.087 32.986 31.823 0.127 0.000 0.968 63 V HN 0.615 nan 8.190 nan 0.000 0.487 64 V N 4.972 124.959 119.914 0.122 0.000 2.763 64 V HA 0.743 4.863 4.120 -0.000 0.000 0.257 64 V C 0.096 176.283 176.094 0.155 0.000 0.906 64 V CA -0.002 62.367 62.300 0.115 0.000 0.894 64 V CB -0.018 31.860 31.823 0.093 0.000 1.052 64 V HN 2.397 nan 8.190 nan 0.000 0.491 65 A N 2.686 125.620 122.820 0.189 0.000 2.429 65 A HA -0.101 4.219 4.320 -0.000 0.000 0.684 65 A C -0.205 177.533 177.584 0.258 0.000 0.143 65 A CA 0.126 52.290 52.037 0.213 0.000 0.046 65 A CB -1.269 17.837 19.000 0.176 0.000 3.961 65 A HN 0.883 nan 8.150 nan 0.000 0.546 66 H N 0.579 119.656 119.070 0.012 0.000 2.499 66 H HA 0.739 5.295 4.556 -0.000 0.000 0.352 66 H C 0.920 176.077 175.328 -0.285 0.000 1.237 66 H CA 0.078 56.063 56.048 -0.106 0.000 1.343 66 H CB 1.788 31.517 29.762 -0.054 0.000 1.578 66 H HN 1.618 nan 8.280 nan 0.000 0.577 67 G N -0.049 108.379 108.800 -0.621 0.000 2.341 67 G HA2 0.259 4.219 3.960 -0.000 0.000 0.299 67 G HA3 0.259 4.219 3.960 -0.000 0.000 0.299 67 G C -1.572 172.789 174.900 -0.897 0.000 1.274 67 G CA -0.895 43.802 45.100 -0.671 0.000 0.853 67 G HN 0.442 nan 8.290 nan 0.000 0.493 68 R N -0.419 119.793 120.500 -0.480 0.000 2.575 68 R HA 0.585 4.925 4.340 -0.000 0.000 0.293 68 R C 0.266 176.608 176.300 0.070 0.000 0.983 68 R CA -0.416 55.452 56.100 -0.387 0.000 0.887 68 R CB 2.164 32.001 30.300 -0.772 0.000 1.184 68 R HN 0.834 nan 8.270 nan 0.000 0.445 69 G N 1.135 110.017 108.800 0.137 0.000 2.616 69 G HA2 0.101 4.061 3.960 -0.000 0.000 0.268 69 G HA3 0.101 4.061 3.960 -0.000 0.000 0.268 69 G C -0.385 174.508 174.900 -0.012 0.000 1.213 69 G CA -0.531 44.627 45.100 0.097 0.000 0.926 69 G HN 0.520 nan 8.290 nan 0.000 0.523 70 E N 0.374 120.567 120.200 -0.011 0.000 2.417 70 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 70 E C 0.443 177.027 176.600 -0.027 0.000 1.000 70 E CA 0.179 56.565 56.400 -0.023 0.000 0.919 70 E CB 0.763 30.453 29.700 -0.017 0.000 0.955 70 E HN 0.348 nan 8.360 nan 0.000 0.455 71 K N 1.646 122.021 120.400 -0.043 0.000 2.606 71 K HA -0.049 4.271 4.320 -0.000 0.000 0.279 71 K C -0.604 175.999 176.600 0.005 0.000 0.961 71 K CA 0.292 56.559 56.287 -0.033 0.000 1.002 71 K CB 0.489 32.969 32.500 -0.034 0.000 0.871 71 K HN 0.298 nan 8.250 nan 0.000 0.508 72 V N 3.355 123.292 119.914 0.037 0.000 2.711 72 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 72 V C -1.418 174.706 176.094 0.050 0.000 1.097 72 V CA -1.011 61.317 62.300 0.047 0.000 0.906 72 V CB 1.778 33.644 31.823 0.071 0.000 1.015 72 V HN 0.630 nan 8.190 nan 0.000 0.427 73 K N 5.384 125.800 120.400 0.027 0.000 2.379 73 K HA 0.457 4.777 4.320 -0.000 0.000 0.284 73 K C -0.740 175.873 176.600 0.022 0.000 1.044 73 K CA -0.063 56.237 56.287 0.021 0.000 0.974 73 K CB 1.040 33.545 32.500 0.007 0.000 0.962 73 K HN 0.679 nan 8.250 nan 0.000 0.474 74 I N 3.801 124.386 120.570 0.024 0.000 2.330 74 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 74 I C -0.369 175.760 176.117 0.021 0.000 1.025 74 I CA -0.593 60.719 61.300 0.021 0.000 1.197 74 I CB 1.468 39.479 38.000 0.019 0.000 1.358 74 I HN 0.097 nan 8.210 nan 0.000 0.467 75 V N 7.121 127.051 119.914 0.027 0.000 2.384 75 V HA 0.447 4.567 4.120 -0.000 0.000 0.287 75 V C 0.050 176.187 176.094 0.072 0.000 1.020 75 V CA -0.921 61.401 62.300 0.036 0.000 0.850 75 V CB 1.368 33.209 31.823 0.029 0.000 0.987 75 V HN 0.529 nan 8.190 nan 0.000 0.436 76 K N 5.069 125.519 120.400 0.082 0.000 2.274 76 K HA 0.620 4.940 4.320 -0.000 0.000 0.262 76 K C -1.282 175.448 176.600 0.217 0.000 0.961 76 K CA -0.428 55.950 56.287 0.152 0.000 0.833 76 K CB 2.380 34.986 32.500 0.176 0.000 1.102 76 K HN 0.575 nan 8.250 nan 0.000 0.436 77 F N 2.062 122.068 119.950 0.094 0.000 2.561 77 F HA 0.401 4.928 4.527 -0.000 0.000 0.313 77 F C -0.958 174.934 175.800 0.153 0.000 1.126 77 F CA -0.909 57.149 58.000 0.095 0.000 0.918 77 F CB 1.766 40.791 39.000 0.041 0.000 1.199 77 F HN 0.367 nan 8.300 nan 0.000 0.444 78 R N 5.517 125.782 120.500 -0.391 0.000 2.388 78 R HA 0.405 4.745 4.340 -0.000 0.000 0.314 78 R C -0.979 174.986 176.300 -0.559 0.000 0.959 78 R CA -0.807 55.120 56.100 -0.289 0.000 0.851 78 R CB 0.824 31.054 30.300 -0.116 0.000 1.168 78 R HN 0.756 nan 8.270 nan 0.000 0.472 79 R N 3.481 123.778 120.500 -0.338 0.000 2.442 79 R HA 0.240 4.580 4.340 -0.000 0.000 0.291 79 R C -0.234 176.002 176.300 -0.108 0.000 1.069 79 R CA -0.114 55.868 56.100 -0.197 0.000 1.022 79 R CB 0.569 30.923 30.300 0.090 0.000 0.976 79 R HN 0.883 nan 8.270 nan 0.000 0.443 80 R N 0.106 120.569 120.500 -0.062 0.000 3.789 80 R HA -0.142 4.198 4.340 -0.000 0.000 0.414 80 R C 0.032 176.323 176.300 -0.015 0.000 0.593 80 R CA 1.832 57.925 56.100 -0.011 0.000 1.562 80 R CB -1.149 29.152 30.300 0.001 0.000 2.091 80 R HN 0.572 nan 8.270 nan 0.000 0.382 81 K N 1.666 122.030 120.400 -0.059 0.000 2.708 81 K HA 0.065 4.385 4.320 -0.000 0.000 0.219 81 K C -0.041 176.601 176.600 0.070 0.000 1.068 81 K CA 0.080 56.361 56.287 -0.010 0.000 1.212 81 K CB -0.417 32.048 32.500 -0.058 0.000 0.978 81 K HN 0.375 nan 8.250 nan 0.000 0.475 82 H N 0.178 119.219 119.070 -0.049 0.000 2.594 82 H HA -0.285 4.271 4.556 0.000 0.000 0.316 82 H C -1.448 173.906 175.328 0.044 0.000 1.107 82 H CA 0.666 56.710 56.048 -0.007 0.000 1.133 82 H CB -1.727 28.042 29.762 0.012 0.000 1.459 82 H HN 0.431 nan 8.280 nan 0.000 0.411 83 Y N 0.636 120.798 120.300 -0.230 0.000 2.504 83 Y HA 0.645 5.194 4.550 -0.000 0.000 0.344 83 Y C -1.245 174.526 175.900 -0.216 0.000 1.023 83 Y CA -0.516 57.439 58.100 -0.241 0.000 1.020 83 Y CB 1.238 39.588 38.460 -0.183 0.000 1.282 83 Y HN 0.523 nan 8.280 nan 0.000 0.454 84 R N 3.081 123.053 120.500 -0.881 0.000 3.197 84 R HA 0.577 4.917 4.340 -0.000 0.000 0.261 84 R C -2.458 173.508 176.300 -0.558 0.000 1.015 84 R CA -1.216 54.548 56.100 -0.560 0.000 0.949 84 R CB 0.976 31.292 30.300 0.027 0.000 1.256 84 R HN 0.671 nan 8.270 nan 0.000 0.514 85 K N 1.592 121.777 120.400 -0.358 0.000 2.561 85 K HA 0.352 4.672 4.320 -0.000 0.000 0.254 85 K C -1.340 175.209 176.600 -0.085 0.000 0.942 85 K CA -1.009 55.150 56.287 -0.214 0.000 0.818 85 K CB 2.597 34.960 32.500 -0.229 0.000 1.306 85 K HN 0.575 nan 8.250 nan 0.000 0.435 86 Q N 1.260 121.030 119.800 -0.050 0.000 2.215 86 Q HA 0.408 4.748 4.340 -0.000 0.000 0.256 86 Q C -1.365 174.630 176.000 -0.009 0.000 0.972 86 Q CA -0.709 55.083 55.803 -0.018 0.000 0.889 86 Q CB 2.006 30.735 28.738 -0.016 0.000 1.281 86 Q HN 0.625 nan 8.270 nan 0.000 0.456 87 Q N 0.114 119.918 119.800 0.007 0.000 2.443 87 Q HA 0.521 4.861 4.340 -0.000 0.000 0.258 87 Q C -1.632 174.390 176.000 0.037 0.000 0.967 87 Q CA -0.539 55.276 55.803 0.020 0.000 0.951 87 Q CB 1.349 30.103 28.738 0.027 0.000 1.459 87 Q HN 0.790 nan 8.270 nan 0.000 0.415 88 G N 1.708 110.533 108.800 0.042 0.000 2.389 88 G HA2 0.590 4.550 3.960 -0.000 0.000 0.328 88 G HA3 0.590 4.550 3.960 -0.000 0.000 0.328 88 G C -1.507 173.455 174.900 0.104 0.000 1.133 88 G CA -0.166 44.966 45.100 0.054 0.000 0.891 88 G HN 0.731 nan 8.290 nan 0.000 0.485 89 H N 0.052 119.115 119.070 -0.011 0.000 3.038 89 H HA 0.548 5.104 4.556 -0.000 0.000 0.362 89 H C 0.471 175.785 175.328 -0.024 0.000 1.167 89 H CA -0.811 55.230 56.048 -0.011 0.000 1.197 89 H CB 1.763 31.527 29.762 0.004 0.000 1.840 89 H HN 0.418 nan 8.280 nan 0.000 0.540 90 R N 1.299 121.331 120.500 -0.779 0.000 2.006 90 R HA 0.227 4.567 4.340 -0.000 0.000 0.181 90 R C -0.702 175.357 176.300 -0.402 0.000 1.617 90 R CA 0.233 56.061 56.100 -0.454 0.000 1.276 90 R CB 0.383 30.463 30.300 -0.367 0.000 1.107 90 R HN 0.692 nan 8.270 nan 0.000 0.474 91 Q N -0.722 118.805 119.800 -0.456 0.000 1.944 91 Q HA -0.098 4.242 4.340 -0.000 0.000 0.260 91 Q C -1.854 174.143 176.000 -0.005 0.000 0.624 91 Q CA 0.039 55.767 55.803 -0.125 0.000 0.411 91 Q CB -1.155 27.665 28.738 0.137 0.000 0.429 91 Q HN 0.255 nan 8.270 nan 0.000 0.323 92 W N 4.797 126.123 121.300 0.044 0.000 1.979 92 W HA 0.489 5.149 4.660 0.000 0.000 0.359 92 W C 0.730 177.325 176.519 0.127 0.000 1.354 92 W CA 1.208 58.550 57.345 -0.005 0.000 1.359 92 W CB 0.404 29.841 29.460 -0.038 0.000 1.248 92 W HN 0.617 nan 8.180 nan 0.000 0.641 93 F N -1.411 118.742 119.950 0.337 0.000 2.740 93 F HA 0.490 5.017 4.527 -0.000 0.000 0.312 93 F C -0.905 174.922 175.800 0.045 0.000 1.121 93 F CA -1.569 56.517 58.000 0.143 0.000 0.977 93 F CB 0.180 39.233 39.000 0.088 0.000 1.265 93 F HN 0.269 nan 8.300 nan 0.000 0.443 94 T N -0.646 113.981 114.554 0.123 0.000 2.887 94 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 94 T C -1.500 173.291 174.700 0.152 0.000 1.021 94 T CA -0.607 61.414 62.100 -0.132 0.000 1.000 94 T CB 2.114 70.689 68.868 -0.488 0.000 1.034 94 T HN 0.592 nan 8.240 nan 0.000 0.467 95 D N 1.339 121.838 120.400 0.165 0.000 2.192 95 D HA 0.566 5.206 4.640 -0.000 0.000 0.246 95 D C -0.050 176.316 176.300 0.109 0.000 1.042 95 D CA -0.343 53.750 54.000 0.155 0.000 0.847 95 D CB 1.857 42.765 40.800 0.180 0.000 1.186 95 D HN 0.722 nan 8.370 nan 0.000 0.461 96 V N -0.287 119.688 119.914 0.102 0.000 2.864 96 V HA 0.518 4.638 4.120 -0.000 0.000 0.314 96 V C 0.699 176.843 176.094 0.084 0.000 1.073 96 V CA -0.753 61.610 62.300 0.106 0.000 0.956 96 V CB 2.552 34.474 31.823 0.165 0.000 1.023 96 V HN 0.453 nan 8.190 nan 0.000 0.435 97 K N 1.522 121.963 120.400 0.068 0.000 2.352 97 K HA 0.381 4.701 4.320 -0.000 0.000 0.194 97 K C -0.097 176.530 176.600 0.045 0.000 1.038 97 K CA -0.009 56.310 56.287 0.052 0.000 1.023 97 K CB 0.208 32.733 32.500 0.042 0.000 0.840 97 K HN 0.735 nan 8.250 nan 0.000 0.519 98 I N 2.359 122.956 120.570 0.044 0.000 7.815 98 I HA -0.215 3.955 4.170 -0.000 0.000 0.126 98 I C 0.530 176.654 176.117 0.012 0.000 1.845 98 I CA 0.920 62.236 61.300 0.025 0.000 2.040 98 I CB -1.607 36.413 38.000 0.034 0.000 3.716 98 I HN 0.363 nan 8.210 nan 0.000 0.170 99 T N 0.816 115.368 114.554 -0.003 0.000 3.044 99 T HA 0.409 4.759 4.350 -0.000 0.000 0.260 99 T C 1.049 175.740 174.700 -0.015 0.000 1.019 99 T CA 0.621 62.717 62.100 -0.006 0.000 0.921 99 T CB 0.959 69.821 68.868 -0.010 0.000 1.053 99 T HN 0.734 nan 8.240 nan 0.000 0.533 100 G N 2.147 110.933 108.800 -0.024 0.000 2.968 100 G HA2 0.471 4.431 3.960 -0.000 0.000 0.206 100 G HA3 0.471 4.431 3.960 -0.000 0.000 0.206 100 G C 0.008 174.894 174.900 -0.024 0.000 2.051 100 G CA -0.156 44.926 45.100 -0.031 0.000 0.773 100 G HN 0.558 nan 8.290 nan 0.000 0.741 101 I N 0.814 121.365 120.570 -0.031 0.000 6.793 101 I HA -0.152 4.018 4.170 -0.000 0.000 0.126 101 I C -0.232 175.873 176.117 -0.019 0.000 1.828 101 I CA -0.179 61.109 61.300 -0.020 0.000 2.046 101 I CB -3.002 34.993 38.000 -0.008 0.000 3.541 101 I HN 0.106 nan 8.210 nan 0.000 0.172 102 S N 2.131 117.818 115.700 -0.021 0.000 2.416 102 S HA 0.677 5.147 4.470 -0.000 0.000 0.287 102 S C 1.094 175.686 174.600 -0.013 0.000 1.139 102 S CA -0.027 58.162 58.200 -0.018 0.000 1.058 102 S CB 1.544 64.731 63.200 -0.021 0.000 0.967 102 S HN 0.761 nan 8.310 nan 0.000 0.495 103 A N 0.000 122.812 122.820 -0.013 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 103 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486